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ASINEX-ZINC04593873

 MMsINC code: MMs00354285
Type: Neutral
Formula: C16H16N2O3
SMILES:   OC(CNC(=O)c1cc2c3c([nH]c2cc1)cccc3)CO
InChI:   InChI=1/C16H16N2O3/c19-9-11(20)8-17-16(21)10-5-6-15-13(7-10)12-3-1-2-4-14(12)18-15/h1-7,11,18-20H,8-9H2,(H,17,21)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.315 g/mol  logS: -3.26251  SlogP: 1.4041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124615  Sterimol/B1: 2.44745  Sterimol/B2: 2.59341  Sterimol/B3: 3.19332
  Sterimol/B4: 6.39544  Sterimol/L: 18.5943 
 
 Surface and Volume Properties
  Accessible surface: 530.904  Positive charged surface: 312.258  Negative charged surface: 207.79  Volume: 268.125
  Hydrophobic surface: 372.85  Hydrophilic surface: 158.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.